1,1,2-Tri-tert-butyldisilane, But2HSiSiH2But: Vibrational spectra and molecular structure in the gas phase by electron diffraction and ab initio calculations

Sarah L. Hinchley, Bruce A. Smart, Carole A. Morrison, Heather E. Robertson, David W.H. Rankin*, Robert Zink, Karl Hassler

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The molecular structure of 1,1,2-tri-tert-butyldisilane, But2HSiSiH2But, has been determined in the gas phase by electron diffraction (GED) and ab initio molecular-orbital calculations. Vibrational spectra are consistent with a vapour consisting of one conformer, identified by the structural study as a syn arrangement in which each of the butyl groups eclipses an Si-H bond. Important structural parameters (ra) for the conformer are: Si-Si 236.3(8), Si-C (mean) 191.1(3), C-C 154.5(1), C-H 112.4(1) pm, Si(1)-Si(2)-C(21) 116.0(8), Si(2)-Si(1)-C(11) 111.2(10), Si(2)-Si(1)-C(12) 108.7(9), C(11)-Si(1)-C(12) 121.1(11) and C(21)-Si(2)-Si(1)-H(13) -6.2(11)°, where C(11), C(12) and C(21) are the central carbon atoms of the three tert-butyl groups. These experimental observations are supported by theoretical predictions obtained at the D95*/MP2 level, which also identify two higher-energy conformers.

Original languageEnglish
Pages (from-to)2303-2310
Number of pages8
JournalJournal of the Chemical Society - Dalton Transactions
Issue number14
DOIs
Publication statusPublished - 21 Jul 1999

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